2-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]azetidine

C11H12F3NO2S — CID 115071057

IUPAC2-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]azetidine
SMILESO=S(=O)(CC1CCN1)c1ccccc1C(F)(F)F
InChIInChI=1S/C11H12F3NO2S/c12-11(13,14)9-3-1-2-4-10(9)18(16,17)7-8-5-6-15-8/h1-4,8,15H,5-7H2
InChIKeyXNXYWKWARSFSTG-UHFFFAOYSA-N
MW279.28 g/mol
LogP1.84
Rot. Bonds3

About 2-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]azetidine

2-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]azetidine (PubChem CID 115071057) has the molecular formula C11H12F3NO2S and a molecular weight of 279.28 g/mol. Its IUPAC name is 2-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]azetidine.

Molecular Properties

Compound Name2-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]azetidine
PubChem CID115071057
Molecular FormulaC11H12F3NO2S
Molecular Weight279.28 g/mol
Exact Mass279.05
IUPAC Name2-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]azetidine
SMILESO=S(=O)(CC1CCN1)c1ccccc1C(F)(F)F
InChIInChI=1S/C11H12F3NO2S/c12-11(13,14)9-3-1-2-4-10(9)18(16,17)7-8-5-6-15-8/h1-4,8,15H,5-7H2
InChIKeyXNXYWKWARSFSTG-UHFFFAOYSA-N
XLogP1.84
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]oxirane
CID 106585555
(2R)-2-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine
CID 71108110
1-cyclopropyl-2-[2-(trifluoromethyl)phenyl]sulfonylethanamine
CID 106584748
N-[3-[2-(trifluoromethyl)phenyl]sulfonylpropyl]cyclopropanamine
CID 106584745
2-[2-[2-(trifluoromethyl)phenyl]sulfonylethyl]cyclopentan-1-ol
CID 106585385
2-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]azetidine
CID 115070917
3-[2-(trifluoromethyl)phenyl]sulfonylpropan-1-amine
CID 69095866
1-butylsulfonyl-2-(trifluoromethyl)benzene
CID 137474022
2-[[2-(trifluoromethyl)phenyl]methylsulfanylmethyl]azetidine
CID 115070968
2-[2-(trifluoromethyl)phenyl]sulfonylcyclopentan-1-ol
CID 106585400
9-[2-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719194
2,3-dimethyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperazine;hydrochloride
CID 120725488

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]azetidine?
The IUPAC name of 2-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]azetidine (CID 115071057) is 2-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]azetidine.
What is the SMILES notation for 2-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]azetidine?
The canonical SMILES for 2-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]azetidine is O=S(=O)(CC1CCN1)c1ccccc1C(F)(F)F.
What is the InChIKey of 2-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]azetidine?
The InChIKey is XNXYWKWARSFSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2S/c12-11(13,14)9-3-1-2-4-10(9)18(16,17)7-8-5-6-15-8/h1-4,8,15H,5-7H2.
What are the key properties of 2-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]azetidine?
2-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]azetidine has a molecular weight of 279.28 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]azetidine is sourced from PubChem (CID 115071057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).